5-(4-chlorophenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione

• ChemBase ID: 796722
• Molecular Formular: C8H5ClN2OS
• Molecular Mass: 212.6561
• Monoisotopic Mass: 211.98111147
• SMILES: o1c(=S)[nH]nc1c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(=S)o1
• InChI: InChI=1S/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
• InChIKey: MUFWSGAENICYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
• IUPAC Traditional name: 5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione
• Synonyms: 5-(4-Chlorophenyl)-1,3,4-oxadiazole-2(3H)-thione

Database IDs

• CAS Number: 23766-28-1

CALCULATED PROPERTIES

• Acid pKa: 6.462019
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.11591
• LogD (pH = 7.4): 2.4686873
• Log P: 3.1555243
• Molar Refractivity: 54.682 cm^3
• Polarizability: 21.154467 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%